tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate

C12H16N4O2 — CID 166517927

IUPACtert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(N)ncnn12
InChIInChI=1S/C12H16N4O2/c1-12(2,3)18-10(17)6-8-4-5-9-11(13)14-7-15-16(8)9/h4-5,7H,6H2,1-3H3,(H2,13,14,15)
InChIKeyUUBSHGCBTNZCJP-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.20
Rot. Bonds2

About tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate

tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate (PubChem CID 166517927) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate
PubChem CID166517927
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nametert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(N)ncnn12
InChIInChI=1S/C12H16N4O2/c1-12(2,3)18-10(17)6-8-4-5-9-11(13)14-7-15-16(8)9/h4-5,7H,6H2,1-3H3,(H2,13,14,15)
InChIKeyUUBSHGCBTNZCJP-UHFFFAOYSA-N
XLogP1.20
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate?
The IUPAC name of tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate (CID 166517927) is tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate is CC(C)(C)OC(=O)Cc1ccc2c(N)ncnn12.
What is the InChIKey of tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate?
The InChIKey is UUBSHGCBTNZCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-12(2,3)18-10(17)6-8-4-5-9-11(13)14-7-15-16(8)9/h4-5,7H,6H2,1-3H3,(H2,13,14,15).
What are the key properties of tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate?
tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate has a molecular weight of 248.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate is sourced from PubChem (CID 166517927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).